2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid

C19H21Cl2NO3S — CID 66528242

IUPAC2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NCc1cccc(OCc2ccc(Cl)c(Cl)c2)c1)C(=O)O
InChIInChI=1S/C19H21Cl2NO3S/c1-26-8-7-18(19(23)24)22-11-13-3-2-4-15(9-13)25-12-14-5-6-16(20)17(21)10-14/h2-6,9-10,18,22H,7-8,11-12H2,1H3,(H,23,24)
InChIKeyUCBWBCKALLTNSM-UHFFFAOYSA-N
MW414.35 g/mol
LogP4.87
Rot. Bonds10

About 2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid

2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 66528242) has the molecular formula C19H21Cl2NO3S and a molecular weight of 414.35 g/mol. Its IUPAC name is 2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
PubChem CID66528242
Molecular FormulaC19H21Cl2NO3S
Molecular Weight414.35 g/mol
Exact Mass413.06
IUPAC Name2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NCc1cccc(OCc2ccc(Cl)c(Cl)c2)c1)C(=O)O
InChIInChI=1S/C19H21Cl2NO3S/c1-26-8-7-18(19(23)24)22-11-13-3-2-4-15(9-13)25-12-14-5-6-16(20)17(21)10-14/h2-6,9-10,18,22H,7-8,11-12H2,1H3,(H,23,24)
InChIKeyUCBWBCKALLTNSM-UHFFFAOYSA-N
XLogP4.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 99124287
2-[(3-phenylmethoxyphenyl)methylamino]pentanoic acid
CID 120509588
(2S)-2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]hexanoic acid
CID 120511738
2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528684
2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527905
2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66528389
2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528823
2-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527621
2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527388
2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 57411888
(2S)-1-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 51997084
2-[(3-bromo-4-ethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527845

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid (CID 66528242) is 2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid is CSCCC(NCc1cccc(OCc2ccc(Cl)c(Cl)c2)c1)C(=O)O.
What is the InChIKey of 2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is UCBWBCKALLTNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO3S/c1-26-8-7-18(19(23)24)22-11-13-3-2-4-15(9-13)25-12-14-5-6-16(20)17(21)10-14/h2-6,9-10,18,22H,7-8,11-12H2,1H3,(H,23,24).
What are the key properties of 2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 414.35 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 66528242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).